diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C24H22FNO6 — CID 1073352

IUPACdiethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22FNO6/c1-3-29-23(27)18-12-26(17-8-6-16(25)7-9-17)13-19(24(28)30-4-2)22(18)15-5-10-20-21(11-15)32-14-31-20/h5-13,22H,3-4,14H2,1-2H3
InChIKeyFIAAVKULSCVDKH-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.05
Rot. Bonds6

About diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1073352) has the molecular formula C24H22FNO6 and a molecular weight of 439.44 g/mol. Its IUPAC name is diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1073352
Molecular FormulaC24H22FNO6
Molecular Weight439.44 g/mol
Exact Mass439.14
IUPAC Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22FNO6/c1-3-29-23(27)18-12-26(17-8-6-16(25)7-9-17)13-19(24(28)30-4-2)22(18)15-5-10-20-21(11-15)32-14-31-20/h5-13,22H,3-4,14H2,1-2H3
InChIKeyFIAAVKULSCVDKH-UHFFFAOYSA-N
XLogP4.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2976958
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 5017504
diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1039509
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916491
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
diethyl 1-(4-fluorophenyl)-4-thiophen-2-yl-4H-pyridine-3,5-dicarboxylate
CID 2059915

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1073352) is diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FIAAVKULSCVDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO6/c1-3-29-23(27)18-12-26(17-8-6-16(25)7-9-17)13-19(24(28)30-4-2)22(18)15-5-10-20-21(11-15)32-14-31-20/h5-13,22H,3-4,14H2,1-2H3.
What are the key properties of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 439.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1073352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).